[4-(5-methylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-phenylmethanone

C17H20N2O3S2 — CID 110798201

IUPAC[4-(5-methylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3)CC2)s1
InChIInChI=1S/C17H20N2O3S2/c1-14-8-9-16(23-14)24(21,22)19-11-5-10-18(12-13-19)17(20)15-6-3-2-4-7-15/h2-4,6-9H,5,10-13H2,1H3
InChIKeyOIOGLPDDCRXCEH-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.59
Rot. Bonds3

About [4-(5-methylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-phenylmethanone

[4-(5-methylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-phenylmethanone (PubChem CID 110798201) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is [4-(5-methylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(5-methylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-phenylmethanone
PubChem CID110798201
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Name[4-(5-methylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3)CC2)s1
InChIInChI=1S/C17H20N2O3S2/c1-14-8-9-16(23-14)24(21,22)19-11-5-10-18(12-13-19)17(20)15-6-3-2-4-7-15/h2-4,6-9H,5,10-13H2,1H3
InChIKeyOIOGLPDDCRXCEH-UHFFFAOYSA-N
XLogP2.59
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110805245
(3-methoxyphenyl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 17476588
[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 24680723
1-[4-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]piperidin-2-one
CID 33049487
(5-methyl-1-phenylpyrazol-4-yl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 33180759
(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 110805246
(4-methylphenyl)-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798322
(2,4-dichlorophenyl)-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 33049140
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
1-(azepan-1-yl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 26390006
(3R)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 33179413
N-tert-butyl-4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carboxamide
CID 110811127

Frequently Asked Questions

What is the IUPAC name of [4-(5-methylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-phenylmethanone?
The IUPAC name of [4-(5-methylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-phenylmethanone (CID 110798201) is [4-(5-methylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(5-methylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-phenylmethanone?
The canonical SMILES for [4-(5-methylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3)CC2)s1.
What is the InChIKey of [4-(5-methylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-phenylmethanone?
The InChIKey is OIOGLPDDCRXCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c1-14-8-9-16(23-14)24(21,22)19-11-5-10-18(12-13-19)17(20)15-6-3-2-4-7-15/h2-4,6-9H,5,10-13H2,1H3.
What are the key properties of [4-(5-methylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-phenylmethanone?
[4-(5-methylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-phenylmethanone has a molecular weight of 364.49 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-phenylmethanone is sourced from PubChem (CID 110798201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).